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Ba5(BiSb)2

Alexandria ALEX

Alex-ID: agm009238539 · Space group: Cmce (#64)

Basic Information

Formula
Ba5(BiSb)2
Alex-ID
agm009238539
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
776.53
ų
Cell a
10.1858
Å
Cell b
10.1858
Å
Cell c
9.2640
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(BiSb)2
Ba
10.00 · 55.6%
Bi
4.00 · 22.2%
Sb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.9823
eV/atom
Corrected total energy
-68.9221
eV
Raw total energy
-68.9221
eV

Electronic Structure

Indirect band gap
0.0660
eV
Direct band gap
0.4930
eV
DOS at Fermi level
3.2994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ba5(BiSb)2

Computed at

2024-05-15 13:07:09.265763

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009238539).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009238539
data_agm009238539
_cell_length_a     10.18576
_cell_length_b     10.18576
_cell_length_c     9.26398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.10622
_cell_volume       776.52616
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.31224 0.02470 0.66497 1.00000
  Ba4 Ba 0.97530 0.68776 0.33503 1.00000
  Ba5 Ba 0.47530 0.18776 0.16497 1.00000
  Ba6 Ba 0.81224 0.52470 0.83503 1.00000
  Ba7 Ba 0.68776 0.97530 0.33503 1.00000
  Ba8 Ba 0.02470 0.31224 0.66497 1.00000
  Ba9 Ba 0.52470 0.81224 0.83503 1.00000
  Ba10 Ba 0.18776 0.47530 0.16497 1.00000
  Bi1 Bi 0.69932 0.30068 0.50000 1.00000
  Bi2 Bi 0.19932 0.80068 0.00000 1.00000
  Bi3 Bi 0.30068 0.69932 0.50000 1.00000
  Bi4 Bi 0.80068 0.19932 0.00000 1.00000
  Sb1 Sb 0.38684 0.38684 0.88729 1.00000
  Sb2 Sb 0.61316 0.61316 0.11271 1.00000
  Sb3 Sb 0.11316 0.11316 0.38729 1.00000
  Sb4 Sb 0.88684 0.88684 0.61271 1.00000
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